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Electronic circular dichroism from real-time propagation in state space

The Journal of chemical physics, 2023-02, Vol.158 (8), p.084102-084102

2023

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Diverging conformations guide dipeptide self-assembly into crystals or hydrogels

Chemical communications (Cambridge, England), 2023-09, Vol.59 (73), p.1948-1951

2023

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PECD study of a single-conformer molecule: a critical comparison of experiment and theory

Physical chemistry chemical physics : PCCP, 2022-02, Vol.24 (7), p.4626-4634

2022

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Selecting core-hole localization or delocalization in CS2 by photofragmentation dynamics

Nature communications, 2015-01, Vol.6 (1), p.6166-6166, Article 6166

2015

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The Conformational Dynamics of the Ligands Determines the Electronic Circular Dichroism of the Chiral Au 38 (SC 2 H 4 Ph) 24 Cluster

The journal of physical chemistry letters, 2023-02, Vol.14 (7), p.1941-1948

2023

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The Conformational Dynamics of the Ligands Determines the Electronic Circular Dichroism of the Chiral Au38(SC2H4Ph)24 Cluster

The journal of physical chemistry letters, 2023-02, Vol.14 (7), p.1941-1948

2023

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Time-Resolved Excited-State Analysis of Molecular Electron Dynamics by TDDFT and Bethe-Salpeter Equation Formalisms

Journal of chemical theory and computation, 2021-10, Vol.17 (10), p.6314-6329

2021

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Revealing the electronic properties of the B-B bond: the bis-catecholato diboron molecule

Physical chemistry chemical physics : PCCP, 2021-10, Vol.23 (41), p.23517-23525

2021

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Theoretical Study of Near-Edge X-ray Absorption Fine Structure Spectra of Metal Phthalocyanines at C and N K-Edges

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2012-03, Vol.116 (11), p.2885-2894

2012

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Time dependent density functional theory of core electrons excitations

Chemical physics letters, 2003-05, Vol.373 (1), p.115-123

2003

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N1s and C1s Near-Edge X‑ray Absorption Fine Structure Spectra of Model Systems for Pyridine on Si(100): A DFT Simulation

Journal of physical chemistry. C, 2014-01, Vol.118 (2), p.1049-1061

2014

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Femtosecond photoelectron diffraction on laser-aligned molecules: Towards time-resolved imaging of molecular structure

Physical review. A, Atomic, molecular, and optical physics, 2013-12, Vol.88 (6), Article 061402

2013

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S 2p and P 2p Core Level Spectroscopy of PPT Ambipolar Material and Its Building Block Moieties

Journal of physical chemistry. C, 2020-07, Vol.124 (27), p.14510-14520

2020

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S2p core level spectroscopy of short chain oligothiophenes

The Journal of chemical physics, 2017-12, Vol.147 (24), p.244301-244301

2017

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Off-resonance photoemission dynamics studied by recoil frame F1s and C1s photoelectron angular distributions of CH3F

The Journal of chemical physics, 2014-01, Vol.140 (4), p.044305-044305

2014

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Electronic Structure Characterization of a Thiophene Benzo-Annulated Series of Common Building Blocks for Donor and Acceptor Compounds Studied by Gas Phase Photoelectron and Photoabsorption Synchrotron Spectroscopies

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-11, Vol.122 (44), p.8745-8761

2018

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Study of the electronic structure of short chain oligothiophenes

The Journal of chemical physics, 2017-02, Vol.146 (5), p.054303-054303

2017

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Time-dependent density-functional theory for molecular photoionization with noniterative algorithm and multicenter B-spline basis set: CS2 and C6H6 case studies

The Journal of chemical physics, 2005-06, Vol.122 (23), p.234301-234301

2005

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A study of the valence shell electronic states of pyrimidine and pyrazine by photoabsorption spectroscopy and time-dependent density functional theory calculations

Journal of physics. B, Atomic, molecular, and optical physics, 2011-04, Vol.44 (7), p.075203

2011

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Resonant circular dichroism of chiral metal-organic complex

Physical review letters, 2012-02, Vol.108 (8), p.083001-083001, Article 083001

2012

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Delocalization of a Vacancy across Two Neon Atoms Bound by the van der Waals Force

Physical review letters, 2016-12, Vol.117 (26), p.263001-263001, Article 263001

2016

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Valence photoionization dynamics in circular dichroism of chiral free molecules: the methyl-oxirane

The Journal of chemical physics, 2005-06, Vol.122 (24), p.244303-244303

2005

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Density Functional Theory Simulation of NEXAFS Spectra of Molecules Adsorbed on Surfaces: C2H4 on Si(100) Case Study

Journal of physical chemistry. C, 2012-09, Vol.116 (35), p.18910-18919

2012

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Computational investigation of the L2,3-edge spectra of bulk and (110) surface of rutile TiO2

Surface science, 2011-03, Vol.605 (5-6), p.500-505

2011

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Convergence of the multicenter B-spline DFT approach for the continuum

Chemical physics, 2002-01, Vol.276 (1), p.25-43

2002

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Electronic circular dichroism from real-time propagation in state space

Diverging conformations guide dipeptide self-assembly into crystals or hydrogels

PECD study of a single-conformer molecule: a critical comparison of experiment and theory

Selecting core-hole localization or delocalization in CS2 by photofragmentation dynamics

The Conformational Dynamics of the Ligands Determines the Electronic Circular Dichroism of the Chiral Au 38 (SC 2 H 4 Ph) 24 Cluster

The Conformational Dynamics of the Ligands Determines the Electronic Circular Dichroism of the Chiral Au38(SC2H4Ph)24 Cluster

Time-Resolved Excited-State Analysis of Molecular Electron Dynamics by TDDFT and Bethe-Salpeter Equation Formalisms

Revealing the electronic properties of the B-B bond: the bis-catecholato diboron molecule

Theoretical Study of Near-Edge X-ray Absorption Fine Structure Spectra of Metal Phthalocyanines at C and N K-Edges

Time dependent density functional theory of core electrons excitations

N1s and C1s Near-Edge X‑ray Absorption Fine Structure Spectra of Model Systems for Pyridine on Si(100): A DFT Simulation

Femtosecond photoelectron diffraction on laser-aligned molecules: Towards time-resolved imaging of molecular structure

S 2p and P 2p Core Level Spectroscopy of PPT Ambipolar Material and Its Building Block Moieties

S2p core level spectroscopy of short chain oligothiophenes

Off-resonance photoemission dynamics studied by recoil frame F1s and C1s photoelectron angular distributions of CH3F

Electronic Structure Characterization of a Thiophene Benzo-Annulated Series of Common Building Blocks for Donor and Acceptor Compounds Studied by Gas Phase Photoelectron and Photoabsorption Synchrotron Spectroscopies

Study of the electronic structure of short chain oligothiophenes

Time-dependent density-functional theory for molecular photoionization with noniterative algorithm and multicenter B-spline basis set: CS2 and C6H6 case studies

A study of the valence shell electronic states of pyrimidine and pyrazine by photoabsorption spectroscopy and time-dependent density functional theory calculations

Resonant circular dichroism of chiral metal-organic complex

Delocalization of a Vacancy across Two Neon Atoms Bound by the van der Waals Force

Valence photoionization dynamics in circular dichroism of chiral free molecules: the methyl-oxirane

Density Functional Theory Simulation of NEXAFS Spectra of Molecules Adsorbed on Surfaces: C2H4 on Si(100) Case Study

Computational investigation of the L2,3-edge spectra of bulk and (110) surface of rutile TiO2

Convergence of the multicenter B-spline DFT approach for the continuum

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